MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00967524

Type: Ionized
Formula: C₁₉H₁₆ClN₂O₄-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)Nc2ccccc2OCC)cc1

InChI:

InChI=1/C19H17ClN2O4/c1-2-26-16-6-4-3-5-15(16)21-17(23)10-13-12-9-11(20)7-8-14(12)22-18(13)19(24)25/h3-9,22H,2,10H2,1H3,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9766 kcal/mol

Physical Properties
Molecular Weight: 371.8 g/mol	logS: -5.20089	SlogP: 2.76467	Reactive groups: 0

Topological Properties
Globularity: 0.075431	Sterimol/B1: 2.23411	Sterimol/B2: 3.63706	Sterimol/B3: 3.73797
Sterimol/B4: 8.86836	Sterimol/L: 15.4327

Surface and Volume Properties
Accessible surface: 583.018	Positive charged surface: 301.672	Negative charged surface: 276.488	Volume: 331.125
Hydrophobic surface: 458.668	Hydrophilic surface: 124.35

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00967523
CHEMDIV-ZINC04920403